ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

C15H11ClF2N2O5 — CID 14896545

IUPACethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C15H11ClF2N2O5/c1-2-25-15(22)7-5-19(6-3-4-6)12-8(14(7)21)13(20(23)24)11(18)10(17)9(12)16/h5-6H,2-4H2,1H3
InChIKeyPPUPERUOTYGCFJ-UHFFFAOYSA-N
MW372.71 g/mol
LogP3.35
Rot. Bonds4

About ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 14896545) has the molecular formula C15H11ClF2N2O5 and a molecular weight of 372.71 g/mol. Its IUPAC name is ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
PubChem CID14896545
Molecular FormulaC15H11ClF2N2O5
Molecular Weight372.71 g/mol
Exact Mass372.03
IUPAC Nameethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C15H11ClF2N2O5/c1-2-25-15(22)7-5-19(6-3-4-6)12-8(14(7)21)13(20(23)24)11(18)10(17)9(12)16/h5-6H,2-4H2,1H3
InChIKeyPPUPERUOTYGCFJ-UHFFFAOYSA-N
XLogP3.35
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 13885558
Ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 13579166
Ethyl 1-cyclopropyl-6-fluoro-7-nitro-4-oxoquinoline-3-carboxylate
CID 13789814
Ethyl 8-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 21680619
Ethyl 8-chloro-6,7-difluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 10020470
Ethyl 5-(benzylamino)-8-chloro-1-cyclopropyl-7-fluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 10647617
Ethyl 8-chloro-1-cyclopropyl-5,7-difluoro-4-oxoquinoline-3-carboxylate
CID 10663989
Ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-5-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 10736705
Ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 10854598
Ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]1,4-dihydro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate
CID 11014105
ethyl 7-chloro-6,8-difluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 13260603
Ethyl 8-chloro-1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 13505975

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate (CID 14896545) is ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(F)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is PPUPERUOTYGCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O5/c1-2-25-15(22)7-5-19(6-3-4-6)12-8(14(7)21)13(20(23)24)11(18)10(17)9(12)16/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 372.71 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-cyclopropyl-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14896545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).